2-Bromo-5-(chloromethyl)pyridine hydrochloride

Introduction

CAS No. :	1126779-39-2	MDL No. :	MFCD19689571
Formula :	C6H6BrCl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLEYJNYBNZURDU-UHFFFAOYSA-N
M.W :	242.93	Pubchem ID :	73553282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.66
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0534 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.239 mg/ml ; 0.000983 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0303 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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